Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C₉H₈ClN₃O₂CAS 144927-57-1225.63 g/mol

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Aryl halide Ester

Properties

Molecular formula: C₉H₈ClN₃O₂
Molar mass: 225.63 g/mol
Exact mass: 225.0305 Da
Melting point: 140–141 °C
logP: 1.74Crippen estimate
Polar surface area: 67.9 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Identifiers

CAS number

144927-57-1

SMILES

CCOC(=O)c1cnc2[nH]cnc(Cl)c1-2

InChIKey

PCLIRPRTLSCXET-UHFFFAOYSA-N

InChI

InChI=1S/C9H8ClN3O2/c1-2-15-9(14)5-3-11-8-6(5)7(10)12-4-13-8/h3-4H,2H2,1H3,(H,11,12,13)

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Names and synonyms

2 names

7H-Pyrrolo[2,3-D]pyrimidine-5-carboxylic acid, 4-chloro-, ethyl ester
1H-Pyrrolo[2,3-d]pyrimidine-5-carboxylic acid, 4-chloro-, ethyl ester

Work with Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2,4-dichloro-5-pyrimidinecarboxylate51940-64-857 % similar Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate5909-24-051 % similar Ethyl 2-chloro-5-fluoro-3-pyridinecarboxylate139911-30-150 % similar 4-Carbethoxy-5-methylimidazole51605-32-446 % similar 2-Chloro-5-(ethoxycarbonyl)pyrimidine89793-12-446 % similar Ethyl 6-chloronicotinate49608-01-745 % similar Ethyl o-chlorobenzoate7335-25-345 % similar Diethyl phthalate84-66-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate1150566-27-0 Ethyl 5-chloropyrazolo(1,5-a)pyrimidine-3-carboxylate1224944-77-7 Ethyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate64067-99-8

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